Recent Advances in Structure-Based Inhibitor/Drug Design

Dear Colleagues,

This Special Issue aims to report recent progress in the field of structure-based inhibitor and drug design, a pivotal approach that relies on the precise three-dimensional structures of therapeutic targets to rationally develop potent and selective compounds. By elucidating biomolecular interactions and the structures and functions of biomolecules through techniques such as X-ray crystallography, NMR, and molecular dynamics simulations, this strategy enables the rational design of molecules that selectively bind and modulate target functions. Additionally, the integration of bioinformatics, Artificial Intelligence (AI), Machine Learning (ML), and Deep Learning (DL) is accelerating the prediction and optimization of drug candidates. This Special Issue will collect the latest research and review papers focused on these advances, providing valuable insights to promote future drug discovery and development.

Submissions may include original research, comprehensive reviews, or perspectives.

Prof. Dr. Guoping Zhou
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Biomolecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.